CID 10785319

195708-14-6

Structural Information

Molecular Formula
C21H23NO5
SMILES
CCOC(=O)[C@@H]1[C@H](CN[C@H]1C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H23NO5/c1-3-25-21(23)19-16(14-6-9-17-18(10-14)27-12-26-17)11-22-20(19)13-4-7-15(24-2)8-5-13/h4-10,16,19-20,22H,3,11-12H2,1-2H3/t16-,19-,20+/m1/s1
InChIKey
SUCOGDSEXBRYSF-AHRSYUTCSA-N
Compound name
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

369.15762 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.164896 186.6
[M+Na]+ 392.146838 192.3
[M-H]- 368.150344 195.9
[M+NH4]+ 387.191443 198.4
[M+K]+ 408.120778 190.7
[M+H-H2O]+ 352.154880 179.5
[M+HCOO]- 414.155821 202.4
[M+CH3COO]- 428.171471 196.6
[M+Na-2H]- 390.132286 184.8
[M]+ 369.15707142 188.9
[M]- 369.15816858 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe